4-(2,6-dimethylpyridin-3-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 628858
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: c1(c2c(cnc1C)CNCC2)CNc1nc(c2c(nc(cc2)C)C)ccn1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H24N6/c1-13-4-5-17(15(3)26-13)20-7-9-23-21(27-20)25-12-19-14(2)24-11-16-10-22-8-6-18(16)19/h4-5,7,9,11,22H,6,8,10,12H2,1-3H3,(H,23,25,27)
• InChIKey: ISSDARGBZZEROX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyrimidin-2-amine
• 别名: 4-(2,6-dimethylpyridin-3-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.483946
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0030992
• LogD (pH = 7.4): 0.007828908
• Log P: 1.5158514
• 摩尔折射率: 108.2572 cm^3
• 极化性: 41.824017 Å^3
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.54
• LOG S: -0.83
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 4